Basic information
- Name:
Benzoic acid,3,4-dimethoxy-, methyl ester
- Superlist Name:
- Methyl 3,4-dimethoxybenzoate
- CAS No.:
2150-38-1
- Molecular Structure:
- Formula:
- C10H12O4
- Molecular Weight:
- 196.20
- Synonyms:
- Veratricacid, methyl ester (6CI,7CI,8CI);3,4-Dimethoxybenzoic acid methyl ester;Methyl veratrate;NSC 15668;
- EINECS:
- 218-424-1
- Density:
- 1.119 g/cm3
- Melting Point:
- 58-62 °C
- Boiling Point:
- 284.1 °C at 760 mmHg
- Flash Point:
- 122.2 °C
- Appearance:
- Brown granular powder
- Safety Description:
- 24/25 Details
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Specification
The Methyl 3,4-dimethoxybenzoate, with the cas registry number 2150-38-1, is a kind of brown granular powder. And its product categories are including Aromatic Esters; Organic acids. As to its usage, it is usually used in organic synthesis. While using this chemical, avoid contacting with skin and eyes. In addition, you should keep it in a dry, cool and well-ventilated place, with the container closed.
The characteristics of this chemical are as follows: (1)ACD/LogP: 2.06; (2)ACD/LogD (pH 5.5): 2.06; (3)ACD/LogD (pH 7.4): 2.06 ; (4)#H bond acceptors: 4; (5)#H bond donors: 0; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 44.76; (8)Index of Refraction: 1.497; (9)Molar Refractivity: 51.38 cm3; (10)Molar Volume: 175.3 cm3; (11)Polarizability: 20.36 ×10-24 cm3; (12)Surface Tension: 34.6 dyne/cm; (13)Density: 1.119 g/cm3; (14)Flash Point: 122.2 °C; (15)Enthalpy of Vaporization: 52.3 kJ/mol; (16)Boiling Point: 284.1 °C at 760 mmHg; (17)Vapour Pressure: 0.00304 mmHg at 25°C; (18)Exact Mass: 196.073559; (19)MonoIsotopic Mass: 196.073559; (20)Topological Polar Surface Area: 44.8; (21)Heavy Atom Count: 14; (22)Formal Charge: 0; (23)Complexity: 193.
Production method of Methyl 3,4-dimethoxybenzoate is as below: 3,4-dimethoxy-benzoic acid could react with methanol to produce 3,4-dimethoxy-benzoic acid methyl ester, with the following condition: reagent: hydrogen chloride.
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Use of Methyl 3,4-dimethoxybenzoate: Methyl 3,4-dimethoxybenzoate could react to produce 4,5-dimethoxy-2-nitro-benzoic acid methyl ester, with the following condition: reagent: nitric acid.
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In addition, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)OC
(2)InChI: InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3
(3)InChIKey: BIGQPYZPEWAPBG-UHFFFAOYSA-N